(4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one

C30H30F3NO5 — CID 67321701

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)CC(F)(F)F)[C@H]1c1ccccc1
InChIInChI=1S/C30H30F3NO5/c1-28(2)25(23-12-8-5-9-13-23)34(27(37)39-28)26(36)29(3,24(35)18-30(31,32)33)38-19-20-14-16-22(17-15-20)21-10-6-4-7-11-21/h4-17,24-25,35H,18-19H2,1-3H3/t24-,25-,29-/m0/s1
InChIKeyVZGUIJAYCGMWPP-QEMZJVQQSA-N
MW541.57 g/mol
LogP6.44
Rot. Bonds8

About (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one (PubChem CID 67321701) has the molecular formula C30H30F3NO5 and a molecular weight of 541.57 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
PubChem CID67321701
Molecular FormulaC30H30F3NO5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)CC(F)(F)F)[C@H]1c1ccccc1
InChIInChI=1S/C30H30F3NO5/c1-28(2)25(23-12-8-5-9-13-23)34(27(37)39-28)26(36)29(3,24(35)18-30(31,32)33)38-19-20-14-16-22(17-15-20)21-10-6-4-7-11-21/h4-17,24-25,35H,18-19H2,1-3H3/t24-,25-,29-/m0/s1
InChIKeyVZGUIJAYCGMWPP-QEMZJVQQSA-N
XLogP6.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one (CID 67321701) is (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@@](C)(OCc2ccc(-c3ccccc3)cc2)[C@@H](O)CC(F)(F)F)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is VZGUIJAYCGMWPP-QEMZJVQQSA-N. The full InChI is InChI=1S/C30H30F3NO5/c1-28(2)25(23-12-8-5-9-13-23)34(27(37)39-28)26(36)29(3,24(35)18-30(31,32)33)38-19-20-14-16-22(17-15-20)21-10-6-4-7-11-21/h4-17,24-25,35H,18-19H2,1-3H3/t24-,25-,29-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 541.57 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[(2S,3S)-5,5,5-trifluoro-3-hydroxy-2-methyl-2-[(4-phenylphenyl)methoxy]pentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67321701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).